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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 409.4
BDBM50329315
Wt: 409.4
BDBM50329316
Wt: 455.4
BDBM50353386

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 42 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 0.75n/an/an/an/a7.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8598163 (2013)


BindingDB Entry DOI: 10.7270/Q29K48WR
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity...


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a 0.870n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader in presenc...


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader in presenc...


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 17.7n/an/an/an/a7.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8598163 (2013)


BindingDB Entry DOI: 10.7270/Q29K48WR
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 17.7n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International, GmbH

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 17.7n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition assay using 11β-HSD1.


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximi...


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of mouse 11 beta-HSD1


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3 beta-HSD2


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 5.70E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a 7.35E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 7.40E+3n/an/an/an/an/a37



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8592410 (2013)


BindingDB Entry DOI: 10.7270/Q2CF9NRN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a 8.65E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 17betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 1 (17beta-HSD1)


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD1


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 17betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3betaHSD2


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human 11 beta-HSD2 expressed in CHO cells assessed as conversion of [3H]cortisol to [3H]cortisone after 1 hr by HPLC


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 assessed as rate of [14C]-formaldehyde/formic acid production by liquid scintillation counting


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a 1.42E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a 1.71E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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PubMed
n/an/a 2.31E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/an/an/a>5.00E+3n/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to MR


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to GR


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair
Bile acid receptor FXR


(Homo sapiens (human))
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to FXR


J Med Chem 54: 6050-62 (2011)


Article DOI: 10.1021/jm2005354
BindingDB Entry DOI: 10.7270/Q2P26ZH3
More data for this
Ligand-Target Pair